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	hartrees
Energy at 0K	-253.077230
Energy at 298.15K	-253.080653
Nuclear repulsion energy	115.752657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3079	6.70
2	A'	3073	2954	0.12
3	A'	1826	1755	259.07
4	A'	1495	1437	26.58
5	A'	1439	1383	47.91
6	A'	1183	1137	163.38
7	A'	999	960	45.82
8	A'	775	745	82.99
9	A'	555	534	19.62
10	A'	396	381	0.78
11	A"	3158	3035	4.07
12	A"	1495	1437	19.25
13	A"	1086	1044	14.35
14	A"	547	526	5.45
15	A"	135	130	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.195	0.000
C2	1.179	-0.734	0.000
O3	-0.063	1.406	0.000
F4	-1.216	-0.566	0.000
H5	2.109	-0.162	0.000
H6	1.135	-1.382	0.883
H7	1.135	-1.382	-0.883

	C1	C2	O3	F4	H5	H6	H7
C1		1.5010	1.2125	1.4344	2.1387	2.1343	2.1343
C2	1.5010		2.4745	2.4007	1.0916	1.0958	1.0958
O3	1.2125	2.4745		2.2839	2.6791	3.1604	3.1604
F4	1.4344	2.4007	2.2839		3.3491	2.6410	2.6410
H5	2.1387	1.0916	2.6791	3.3491		1.7926	1.7926
H6	2.1343	1.0958	3.1604	2.6410	1.7926		1.7658
H7	2.1343	1.0958	3.1604	2.6410	1.7926	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.169	C1	C2	H6	109.563
C1	C2	H7	109.563	C2	C1	O3	131.245
C2	C1	F4	109.720	O3	C1	F4	119.035
H5	C2	H6	110.072	H5	C2	H7	110.072
H6	C2	H7	107.355

All results from a given calculation for CH₃COF (Acetyl fluoride)

using model chemistry: B3LYP/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.351
2	C	-0.659
3	O	-0.191
4	F	-0.245
5	H	0.241
6	H	0.252
7	H	0.252

	x	y	z	Total
	2.774	-2.199	0.000	3.540
CHELPG
AIM
ESP

	x	y	z
x	3.472	0.018	0.000
y	0.018	4.365	0.000
z	0.000	0.000	2.499

<r²>	70.872
(<r²>)^1/2	8.419

All results from a given calculation for CH3COF (Acetyl fluoride)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃COF (Acetyl fluoride)